LMPK12140007
  LIPID_MAPS_STRUCTURE_DATABASE

 33 37  0  0  0  0  0  0  0  0999 V2000
    9.4471    7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4471    8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    7.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2259    7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2259    8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    9.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    9.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214    8.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279    9.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   10.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214   10.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150   10.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2259    9.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    9.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    7.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   10.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228   10.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051    9.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618   11.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987   11.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092   11.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   10.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533   10.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660   11.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   12.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   12.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   12.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   13.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8249   11.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   11.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  2  0  0  0  0
  5 14  1  1  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 20 25  1  1  0  0  0
 19 26  1  1  0  0  0
 22 27  1  1  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <LM_ID>
LMPK12140007

> <COMMON_NAME>
Purpurin

> <SYSTEMATIC_NAME>
(2S)-10alpha-Acetoxy-2,3,7aalpha,9,10,10aalpha-hexahydro-9,9-dimethyl-2alpha-phenyl-4H-furo[3',2':4,5]furo[2,3-h]-1-benzopyran-4-one

> <FORMULA>
C23H22O6

> <MASS>
394.14

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavanones [PK1214]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QLKSLGRVBGVPPG-XODARUQUSA-N

> <INCHI>
InChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m0/s1

> <SMILES>
C12C=CC3O[C@]4([H])OC(C)(C)[C@@]([H])(OC(C)=O)[C@]4([H])C=3C=1O[C@]([H])(C1C=CC=CC=1)CC2=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42607797

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 228354

> <CITATION>
-

$$$$